{
    "accession": "MITE0000005",
    "status": "active",
    "changelog": [
        {
            "version": "1",
            "date": "2024-07-30",
            "contributors": [
                "0000-0003-3002-6458",
                "0000-0002-9747-3423"
            ],
            "reviewers": [
                "0000-0001-6534-6609"
            ],
            "comment": "Initial entry. Reviewer 1 replaced wildcard atoms with real structures of co-enzymes"
        },
        {
            "version": "2",
            "date": "2025-07-25",
            "contributors": [
                "AAAAAAAAAAAAAAAAAAAAAAAA"
            ],
            "reviewers": [
                "0000-0002-9747-3423"
            ],
            "comment": "Added cofactor information"
        },
        {
            "version": "3",
            "date": "2025-08-26",
            "contributors": [
                "AAAAAAAAAAAAAAAAAAAAAAAA"
            ],
            "reviewers": [
                "0000-0001-6534-6609"
            ],
            "comment": "Fixed reaction SMARTS indexing"
        }
    ],
    "enzyme": {
        "name": "CalO3",
        "description": "Flavin-dependent halogenase",
        "references": [
            "doi:10.1002/prot.22131"
        ],
        "databaseIds": {
            "uniprot": "Q8KND5",
            "genpept": "AAM70353.1",
            "mibig": "BGC0000033"
        },
        "cofactors": {
            "organic": [
                "Flavin mononucleotide"
            ]
        }
    },
    "reactions": [
        {
            "tailoring": [
                "Halogenation"
            ],
            "description": "Iodination of orsellenic acid derivate, assumed to be bound to coenzyme A co-factor",
            "reactionSMARTS": "[#6:1]-[#8:2]-[#6:3]1:[#6:10](-[#6:11](-[#16:13]-[#6:14]-[#6:15]-[#7:16]-[#6:17](-[#6:19]-[#6:20]-[#7:21]-[#6:22](-[#6@@:24](-[#6:26](-[#6:29]-[#8:30]-[#15:31](-[#8:34]-[#15:35](-[#8:38]-[#6:39]/[#6@@:40]2-[#6@@:55](\\[#8:56]-[#15:57](-[#8:60])(-[#8:59])=[#8:58])-[#6@@:53](\\[#8:54])-[#6@:42](/[#7:43]3:[#6:52]4:[#6:46](:[#6:47](:[#7:49]:[#6:50]:[#7:51]:4)-[#7:48]):[#7:45]:[#6:44]:3)-[#8:41]-2)(-[#8:37])=[#8:36])(-[#8:33])=[#8:32])(-[#6:28])-[#6:27])/[#8:25])=[#8:23])=[#8:18])=[#8:12]):[#6:8](-[#6:9]):[#6:7]:[#6:5](-[#8:6]):[#6:4]:1>>[#6:1]-[#8:2]-[#6:3]1:[#6:10](-[#6:11](-[#16:13]-[#6:14]-[#6:15]-[#7:16]-[#6:17](-[#6:19]-[#6:20]-[#7:21]-[#6:22](-[#6@@:24](-[#6:26](-[#6:29]-[#8:30]-[#15:31](-[#8:34]-[#15:35](-[#8:38]-[#6:39]/[#6@@:40]2-[#6@@:55](\\[#8:56]-[#15:57](-[#8:59])(-[#8:60])=[#8:58])-[#6@@:53](\\[#8:54])-[#6@:42](/[#7:43]3:[#6:52]4:[#6:46](:[#6:47](:[#7:49]:[#6:50]:[#7:51]:4)-[#7:48]):[#7:45]:[#6:44]:3)-[#8:41]-2)(-[#8:37])=[#8:36])(-[#8:33])=[#8:32])(-[#6:28])-[#6:27])/[#8:25])=[#8:23])=[#8:18])=[#8:12]):[#6:8](-[#6:9]):[#6:7](-I):[#6:5](-[#8:6]):[#6:4]:1",
            "reactions": [
                {
                    "substrate": "COc1cc(O)cc(C)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O",
                    "products": [
                        "COc1cc(O)c(I)c(C)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O"
                    ],
                    "isIntermediate": true,
                    "description": "Substrate bound via thioester to coenzyme A"
                }
            ],
            "evidence": {
                "evidenceCode": [
                    "Inference from genomic data and chemical structure"
                ],
                "references": [
                    "doi:10.1002/prot.22131"
                ]
            }
        },
        {
            "tailoring": [
                "Halogenation"
            ],
            "description": "Iodination of orsellenic acid derivate, assumed to be bound to 4'-phosphopantetheine cofactor",
            "reactionSMARTS": "[#6:1]-[#8:2]-[#6:3]1:[#6:10](-[#6:11](-[#16:13]-[#6:14]-[#6:15]-[#7:16]-[#6:17](-[#6:19]-[#6:20]-[#7:21]-[#6:22](-[#6@@:24](-[#6:26](-[#6:29]-[#8:30]-[#15:31](-[#8:34])(-[#8:33])=[#8:32])(-[#6:28])-[#6:27])\\[#8:25])=[#8:23])=[#8:18])=[#8:12]):[#6:8](-[#6:9]):[#6:7]:[#6:5](-[#8:6]):[#6:4]:1>>[#6:1]-[#8:2]-[#6:3]1:[#6:10](-[#6:11](-[#16:13]-[#6:14]-[#6:15]-[#7:16]-[#6:17](-[#6:19]-[#6:20]-[#7:21]-[#6:22](-[#6@@:24](-[#6:26](-[#6:29]-[#8:30]-[#15:31](-[#8:33])(-[#8:34])=[#8:32])(-[#6:28])-[#6:27])\\[#8:25])=[#8:23])=[#8:18])=[#8:12]):[#6:8](-[#6:9]):[#6:7](-I):[#6:5](-[#8:6]):[#6:4]:1",
            "reactions": [
                {
                    "substrate": "COc1cc(O)cc(C)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O",
                    "products": [
                        "COc1cc(O)c(I)c(C)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O"
                    ],
                    "isIntermediate": true,
                    "description": "Substrate bound via thioester to 4'-phosphopantetheine cofactor (acyl carrier protein prosthetic group)."
                }
            ],
            "evidence": {
                "evidenceCode": [
                    "Inference from genomic data and chemical structure"
                ],
                "references": [
                    "doi:10.1002/prot.22131"
                ]
            }
        }
    ]
}